N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 338390
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(F)cccc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)Cc1ccccc1F
• InChI: InChI=1S/C25H29FN4O/c1-18-7-3-5-9-22(18)25(31)28-24-11-14-27-30(24)21-12-15-29(16-13-21)19(2)17-20-8-4-6-10-23(20)26/h3-11,14,19,21H,12-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: BXDYFTHUPLXURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7270725
• LogD (pH = 7.4): 3.4539008
• Log P: 4.6949205
• 摩尔折射率: 134.2433 cm^3
• 极化性: 46.128845 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6